2,4-difluoro-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 260987
• Molecular Formular: C11H9F2NS
• Molecular Mass: 225.2576664
• Monoisotopic Mass: 225.04237673
• SMILES: c1(cc(ccc1NCc1sccc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NCc1cccs1
• InChI: InChI=1S/C11H9F2NS/c12-8-3-4-11(10(13)6-8)14-7-9-2-1-5-15-9/h1-6,14H,7H2
• InChIKey: CVBGLSVQCACICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 2,4-difluoro-N-(thiophen-2-ylmethyl)aniline
• Synonyms: 2,4-difluoro-N-(thiophen-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11145812
• PubChem SID: 164316897
• PubChem CID: 28476786

CALCULATED PROPERTIES

• Acid pKa: 15.798403
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3685718
• LogD (pH = 7.4): 3.3687797
• Log P: 3.3687823
• Molar Refractivity: 58.1871 cm^3
• Polarizability: 20.951914 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.429

Product Information

• Purity: 95%